Model for simulations of the CnEm nonionic surfactant family derived from recent experimental results
- William Swope
- Michael Johnston
- et al.
- 2022
- ACS Spring 2022
Publications
1799 results in 2022
Molecular quantum dynamics: a quantum computing perspective
- Pauline Jeanne Ollitrault
- Alexander Miessen
- et al.
- 2022
- ACS Spring 2022
Improvements in accuracy of quantum algorithms for chemical systems, without additional cost
- Julia Rice
- Mario Motta
- et al.
- 2022
- ACS Spring 2022
Quantum-DFT embedding algorithm for electronic structure calculations
- Max Rossmannek
- Panagiotis Barkoutsos
- et al.
- 2022
- ACS Spring 2022
Development and use of a software platform applied towards the automated synthesis of carbonate monomers and machine learning applications
- Pedro Arrechea
- James Hedrick
- et al.
- 2022
- ACS Spring 2022
Molecular transformer-aided biocatalysed synthesis planning
- Daniel Probst
- Matteo Manica
- et al.
- 2022
- ACS Spring 2022
HAI-GEN 2022: 3rd Workshop on Human-AI Co-Creation with Generative Models
- Justin D. Weisz
- Mary Lou Maher
- et al.
- 2022
- IUI 2022
Human-in-the-loop for a Disconnection Aware Retrosynthesis
- Andrea Antonia Byekwaso
- Alain Vaucher
- et al.
- 2022
- ACS Spring 2022
Identification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Spring 2022
Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Spring 2022